{1-[(2,5-difluorophenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 401554
• 分子式: C22H27F2NO
• 平均质量: 359.4526864
• 单一同位素质量: 359.20607093
• SMILES: c1(CN2CCC(CC2)(CO)CCCc2ccccc2)c(ccc(c1)F)F
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H27F2NO/c23-20-8-9-21(24)19(15-20)16-25-13-11-22(17-26,12-14-25)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,26H,4,7,10-14,16-17H2
• InChIKey: JXWRZNOWCILLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-difluorophenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2,5-difluorophenyl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-(2,5-difluorobenzyl)-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8067834
• LogD (pH = 7.4): 4.4548264
• Log P: 4.824218
• 摩尔折射率: 101.8719 cm^3
• 极化性: 38.976345 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.59
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7